N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C126H102Cl8N16O14 — CID 172987570

About N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 172987570) has the molecular formula C126H102Cl8N16O14 and a molecular weight of 2347.92 g/mol. Its IUPAC name is N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 172987570
• Molecular Formula: C126H102Cl8N16O14
• Molecular Weight: 2347.92 g/mol
• Exact Mass: 2342.53
• IUPAC Name: N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
• SMILES: CC(=O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.CO/N=C/c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCC1CCCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCCc1ccccc1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1
• InChI: InChI=1S/C28H20Cl2N4O2.C28H22Cl2N2O2.C25H22Cl2N2O2.C25H23N5O7.C20H15Cl2N3O/c1-17(35)19-8-6-18(7-9-19)14-32-33-28(36)25-13-23-22-4-2-3-5-26(22)34(27(23)15-31-25)16-20-12-21(29)10-11-24(20)30;29-21-12-13-24(30)20(15-21)18-32-26-11-5-4-10-22(26)23-16-25(31-17-27(23)32)28(33)34-14-6-9-19-7-2-1-3-8-19;26-18-9-10-21(27)17(11-18)14-29-23-8-4-3-7-19(23)20-12-22(28-13-24(20)29)25(30)31-15-16-5-1-2-6-16;31-25(37-10-7-27-5-8-36-9-6-27)22-14-21-20-3-1-2-4-23(20)28(24(21)15-26-22)16-17-11-18(29(32)33)13-19(12-17)30(34)35;1-26-24-10-15-9-17-16-4-2-3-5-19(16)25(20(17)11-23-15)12-13-8-14(21)6-7-18(13)22/h2-15H,16H2,1H3,(H,33,36);1-5,7-8,10-13,15-17H,6,9,14,18H2;3-4,7-13,16H,1-2,5-6,14-15H2;1-4,11-15H,5-10,16H2;2-11H,12H2,1H3/b32-14+;;;;24-10+
• InChIKey: NIGBXIKXNOQKEI-KCRSZRAMSA-N
• XLogP: 29.81
• TPSA: 346.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.92
LogP ≤ 5	29.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 172987570) is N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CC(=O)c1ccc(/C=N/NC(=O)c2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)cc1.CO/N=C/c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCC1CCCC1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCCc1ccccc1)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(OCCN1CCOCC1)c1cc2c3ccccc3n(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cn1.

What is the InChIKey of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

The InChIKey is NIGBXIKXNOQKEI-KCRSZRAMSA-N. The full InChI is InChI=1S/C28H20Cl2N4O2.C28H22Cl2N2O2.C25H22Cl2N2O2.C25H23N5O7.C20H15Cl2N3O/c1-17(35)19-8-6-18(7-9-19)14-32-33-28(36)25-13-23-22-4-2-3-5-26(22)34(27(23)15-31-25)16-20-12-21(29)10-11-24(20)30;29-21-12-13-24(30)20(15-21)18-32-26-11-5-4-10-22(26)23-16-25(31-17-27(23)32)28(33)34-14-6-9-19-7-2-1-3-8-19;26-18-9-10-21(27)17(11-18)14-29-23-8-4-3-7-19(23)20-12-22(28-13-24(20)29)25(30)31-15-16-5-1-2-6-16;31-25(37-10-7-27-5-8-36-9-6-27)22-14-21-20-3-1-2-4-23(20)28(24(21)15-26-22)16-17-11-18(29(32)33)13-19(12-17)30(34)35;1-26-24-10-15-9-17-16-4-2-3-5-19(16)25(20(17)11-23-15)12-13-8-14(21)6-7-18(13)22/h2-15H,16H2,1H3,(H,33,36);1-5,7-8,10-13,15-17H,6,9,14,18H2;3-4,7-13,16H,1-2,5-6,14-15H2;1-4,11-15H,5-10,16H2;2-11H,12H2,1H3/b32-14+;;;;24-10+.

What are the key properties of N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?

N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 2347.92 g/mol, XLogP of 29.81, 30 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-acetylphenyl)methylideneamino]-9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxamide;cyclopentylmethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;(E)-1-[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-N-methoxymethanimine;2-morpholin-4-ylethyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate;3-phenylpropyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 172987570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).